2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate

C15H18N2O3 — CID 134439148

IUPAC2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate
SMILESCc1cc(NC(=O)OCC(C)C)ccc1C(=O)CC#N
InChIInChI=1S/C15H18N2O3/c1-10(2)9-20-15(19)17-12-4-5-13(11(3)8-12)14(18)6-7-16/h4-5,8,10H,6,9H2,1-3H3,(H,17,19)
InChIKeyNUKCDBCSWZYHHH-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.30
Rot. Bonds5

About 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate

2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate (PubChem CID 134439148) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate
PubChem CID134439148
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate
SMILESCc1cc(NC(=O)OCC(C)C)ccc1C(=O)CC#N
InChIInChI=1S/C15H18N2O3/c1-10(2)9-20-15(19)17-12-4-5-13(11(3)8-12)14(18)6-7-16/h4-5,8,10H,6,9H2,1-3H3,(H,17,19)
InChIKeyNUKCDBCSWZYHHH-UHFFFAOYSA-N
XLogP3.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
CID 134439150
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
CID 86638601
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
2-methylpropyl N-(4-chloro-3-hydroxyphenyl)carbamate
CID 64786534
2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
CID 24988178
2-methylpropyl N-(4-amino-2-cyanophenyl)carbamate
CID 43551360

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate (CID 134439148) is 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate is Cc1cc(NC(=O)OCC(C)C)ccc1C(=O)CC#N.
What is the InChIKey of 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate?
The InChIKey is NUKCDBCSWZYHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)9-20-15(19)17-12-4-5-13(11(3)8-12)14(18)6-7-16/h4-5,8,10H,6,9H2,1-3H3,(H,17,19).
What are the key properties of 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate?
2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate has a molecular weight of 274.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate is sourced from PubChem (CID 134439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).